Retrieve an ion by string containing both symbol & charge.

Refs #7020
mantidproject · Jun 3, 2013 · 030fd30 · 030fd30
1 parent 4013445
commit 030fd30
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Showing 3 changed files with 32 additions and 12 deletions.
diff --git a/Code/Mantid/Framework/Kernel/inc/MantidKernel/MagneticIon.h b/Code/Mantid/Framework/Kernel/inc/MantidKernel/MagneticIon.h
@@ -47,6 +47,8 @@ namespace PhysicalConstants
 
   /// Returns the magnetic ion for the given symbol and charge
   MANTID_KERNEL_DLL const MagneticIon & getMagneticIon(const std::string &symbol,const uint16_t charge);
+  /// Returns the magnetic ion from a combined symbol and charge given as string
+  MANTID_KERNEL_DLL const MagneticIon & getMagneticIon(const std::string &symbol);
   /// Returns the Lth-coefficients for the given ion
   MANTID_KERNEL_DLL std::vector <double> getJL(const std::string &symbol,const uint16_t charge, const uint16_t l = 0);
 

diff --git a/Code/Mantid/Framework/Kernel/src/MagneticIon.cpp b/Code/Mantid/Framework/Kernel/src/MagneticIon.cpp
@@ -679,30 +679,41 @@ namespace Mantid
     }
 
     /**
-     * Returns a MagneticIon corresponding  to the given symbol & charge.
+     * Returns a MagneticIon corresponding to the given symbol containing the atom & charge
      * Throws std::runtime_error if one cannot be found
      * @param symbol :: The string symbol
-     * @param charge :: The charge
-     * @return
+     * @return A reference to the required ion
      */
-    const MagneticIon & getMagneticIon(const std::string & symbol,const uint16_t charge)
+    const MagneticIon & getMagneticIon(const std::string & symbol)
     {
       const IonIndex & ionIndex = ionMap();
-      std::stringstream what;
-      what << symbol << charge;
-      std::map<std::string, MagneticIon>::const_iterator cit = ionIndex.find(what.str());
+      std::map<std::string, MagneticIon>::const_iterator cit = ionIndex.find(symbol);
 
       if (cit == ionIndex.end())
       {
         //no such combination
         std::stringstream msg;
-        msg << "Failed to find an atom with symbol=" << symbol << " and charge=" << charge;
+        msg << "Failed to find an atom using symbol=" << symbol;
         throw std::runtime_error(msg.str());
       }
       else
       {
         return cit->second;
-      }
+      }      
+    }
+
+    /**
+     * Returns a MagneticIon corresponding  to the given symbol & charge.
+     * Throws std::runtime_error if one cannot be found
+     * @param symbol :: The string symbol
+     * @param charge :: The charge
+     * @return
+     */
+    const MagneticIon & getMagneticIon(const std::string & symbol,const uint16_t charge)
+    {
+      std::stringstream what;
+      what << symbol << charge;
+      return getMagneticIon(what.str());
     }
 
     /**

diff --git a/Code/Mantid/Framework/Kernel/test/MagneticIonTest.h b/Code/Mantid/Framework/Kernel/test/MagneticIonTest.h
@@ -13,15 +13,22 @@ using namespace Mantid::PhysicalConstants;
 class MagneticIonTest : public CxxTest::TestSuite
 {
 public:
-  void testGetMagneticIon()
+  void testGetMagneticIonWithSeparateSymbolAndCharge()
   {
-    MagneticIon temp;
-    temp=getMagneticIon("Am",7);
+    MagneticIon temp=getMagneticIon("Am",7);
     TS_ASSERT_EQUALS(temp.symbol,"Am");
     TS_ASSERT_EQUALS(temp.charge,7);
     TS_ASSERT_DELTA(temp.j0[1],12.73,0.001);
   }
 
+  void testGetMagneticIonWithCombinedSymbolAndCharge()
+  {
+    MagneticIon temp=getMagneticIon("Am7"); 
+    TS_ASSERT_EQUALS(temp.symbol,"Am");
+    TS_ASSERT_EQUALS(temp.charge,7);
+    TS_ASSERT_DELTA(temp.j0[1],12.73,0.001);   
+  }
+
   void testGetJL()
   {
     std::vector <double> temp;